[(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate

C35H31N3O4 — CID 101484659

IUPAC[(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
SMILESCC1(C)C(OC(=O)c2ccccc2)=CN2C(=O)[C@@H](NC(=O)c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1
InChIInChI=1S/C35H31N3O4/c1-35(2)28(42-34(41)27-21-13-6-14-22-27)23-37-33(40)29(36-32(39)26-19-11-5-12-20-26)30(24-15-7-3-8-16-24)38(37)31(35)25-17-9-4-10-18-25/h3-23,29-31H,1-2H3,(H,36,39)/t29-,30-,31+/m0/s1
InChIKeyMQDVFHUCSHBVEC-RWSKJCERSA-N
MW557.65 g/mol
LogP6.07
Rot. Bonds6

About [(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate

[(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate (PubChem CID 101484659) has the molecular formula C35H31N3O4 and a molecular weight of 557.65 g/mol. Its IUPAC name is [(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
PubChem CID101484659
Molecular FormulaC35H31N3O4
Molecular Weight557.65 g/mol
Exact Mass557.23
IUPAC Name[(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
SMILESCC1(C)C(OC(=O)c2ccccc2)=CN2C(=O)[C@@H](NC(=O)c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1
InChIInChI=1S/C35H31N3O4/c1-35(2)28(42-34(41)27-21-13-6-14-22-27)23-37-33(40)29(36-32(39)26-19-11-5-12-20-26)30(24-15-7-3-8-16-24)38(37)31(35)25-17-9-4-10-18-25/h3-23,29-31H,1-2H3,(H,36,39)/t29-,30-,31+/m0/s1
InChIKeyMQDVFHUCSHBVEC-RWSKJCERSA-N
XLogP6.07
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,5R)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 101484654
[(3R,5R)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 101484656
(2,2,6,6-Tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate
CID 101484661
[(3R,5S)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 134841849
[(3S,5S)-5-(2-iodophenyl)-3,6,6-trimethyl-1-oxo-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 134842455
[[(1R,7S)-2-benzamido-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-ethoxymethylidene]tungsten;carbon monoxide
CID 135003246
[(3S,5S)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 135062479
Tert-butyl 2-[4-[[(2-benzamido-2-phenylacetyl)amino]methyl]phenyl]benzoate
CID 57053557
1-oxo-N-phenacyl-3,3-diphenyl-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxamide
CID 68422214
N-benzoyl-1-oxo-3,3-diphenyl-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxamide
CID 68422556
N-((2S)-1-(3-isobutyl-1-oxo-3-phenyl-6,7-dihydrofuro[3,4-c]pyridin-5 (1H,3H,4H)-yl)-1-oxo-3-phenylpropan-2-yl)benzamide
CID 89615783
N-[1-[3-(2-methylpropyl)-1-oxo-3-phenyl-6,7-dihydro-4H-furo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 117916439

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
The IUPAC name of [(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate (CID 101484659) is [(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate.
What is the SMILES notation for [(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
The canonical SMILES for [(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate is CC1(C)C(OC(=O)c2ccccc2)=CN2C(=O)[C@@H](NC(=O)c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1.
What is the InChIKey of [(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
The InChIKey is MQDVFHUCSHBVEC-RWSKJCERSA-N. The full InChI is InChI=1S/C35H31N3O4/c1-35(2)28(42-34(41)27-21-13-6-14-22-27)23-37-33(40)29(36-32(39)26-19-11-5-12-20-26)30(24-15-7-3-8-16-24)38(37)31(35)25-17-9-4-10-18-25/h3-23,29-31H,1-2H3,(H,36,39)/t29-,30-,31+/m0/s1.
What are the key properties of [(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
[(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate has a molecular weight of 557.65 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate is sourced from PubChem (CID 101484659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).